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Search term: MF = 'C_{17}H_{15}Cl_{2}NO_{5}'
ChemSpider 2D Image | Methyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethoxybenzoate | C17H15Cl2NO5

Methyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethoxybenzoate

  • Molecular FormulaC17H15Cl2NO5
  • Average mass384.211 Da
  • Monoisotopic mass383.032715 Da
  • ChemSpider ID1101520

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(2,5-Dichlorobenzoyl)amino]-4,5-diméthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethoxybenzoate [ACD/IUPAC Name]
Methyl-2-[(2,5-dichlorbenzoyl)amino]-4,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
2-(2,5-Dichloro-benzoylamino)-4,5-dimethoxy-benzoic acid methyl ester
methyl 2-{[(2,5-dichlorophenyl)carbonyl]amino}-4,5-dimethoxybenzoate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01141334 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 463.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 234.0±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1791.76
ACD/KOC (pH 5.5): 7418.12
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1790.73
ACD/KOC (pH 7.4): 7413.85
Polar Surface Area: 74 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 278.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8831
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9067  (months      )
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.0856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7243
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 16.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  7.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2976 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.5
      Log Koc:  2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.580 (BCF = 379.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.6E+010  hours   (3.167E+009 days)
    Half-Life from Model Lake : 8.291E+011  hours   (3.455E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.69e-006       6.37         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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